Experimental and theoretical study on elastic properties of crystalline alkali silicate hydrate

Juhyuk Moon, Seungchan Kim, Cagla Meral Akgul, Sung Chul Bae, Simon Martin Clark

Research output: Contribution to journalArticle

Abstract

Mechanical properties of synthesized sodium silicate mineral, Na-kanemite, was investigated by synchrotron-based high-pressure x-ray diffraction experiment and first-principles calculations. Under hydrostatic pressure, the 020 interlayer peak was substantially diffused while a new 011 peak formed at 0.4 GPa due to the reduction of Pbcn symmetry. Upon unloading, the diffused interlayer peak reappeared to its original position with a less peak intensity and the newly formed peak disappeared. This temporal but reversible phase instability related to the symmetry reduction, can be induced from the vibration effect of water molecules contained in interlayer region that can more significantly affect the structural response of crystals with poor crystallinity and stacking disorder. There is a good agreement of pressure response between experimental data and calculations using GGA functional. In addition, conducted analysis on bond variation revealed that contraction of thickness and distortion of Na layer under pressure which caused partial charge redistribution. Suggested elastic properties and charge data will be used to develop reliable force-field database for further molecular dynamics simulation and diagnose macroscopic impact from alkali-silicate reaction damaged structure.

Original languageEnglish
Article number108240
JournalMaterials and Design
Volume185
DOIs
StatePublished - 2020 Jan 5

Fingerprint

Silicic Acid
Alkalies
Hydrates
Silicates
Crystalline materials
Silicate minerals
Hydrostatic pressure
Unloading
Synchrotrons
Molecular dynamics
Diffraction
Sodium
X rays
Mechanical properties
Crystals
Molecules
Water
Computer simulation
Experiments

Keywords

  • Density functional theory
  • Elastic coefficients
  • First-principles calculation
  • High pressure x-ray diffraction
  • Mechanical properties
  • Na-kanemite

Cite this

Moon, Juhyuk ; Kim, Seungchan ; Akgul, Cagla Meral ; Bae, Sung Chul ; Clark, Simon Martin. / Experimental and theoretical study on elastic properties of crystalline alkali silicate hydrate. In: Materials and Design. 2020 ; Vol. 185.
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Experimental and theoretical study on elastic properties of crystalline alkali silicate hydrate. / Moon, Juhyuk; Kim, Seungchan; Akgul, Cagla Meral; Bae, Sung Chul; Clark, Simon Martin.

In: Materials and Design, Vol. 185, 108240, 05.01.2020.

Research output: Contribution to journalArticle

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T1 - Experimental and theoretical study on elastic properties of crystalline alkali silicate hydrate

AU - Moon, Juhyuk

AU - Kim, Seungchan

AU - Akgul, Cagla Meral

AU - Bae, Sung Chul

AU - Clark, Simon Martin

PY - 2020/1/5

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AB - Mechanical properties of synthesized sodium silicate mineral, Na-kanemite, was investigated by synchrotron-based high-pressure x-ray diffraction experiment and first-principles calculations. Under hydrostatic pressure, the 020 interlayer peak was substantially diffused while a new 011 peak formed at 0.4 GPa due to the reduction of Pbcn symmetry. Upon unloading, the diffused interlayer peak reappeared to its original position with a less peak intensity and the newly formed peak disappeared. This temporal but reversible phase instability related to the symmetry reduction, can be induced from the vibration effect of water molecules contained in interlayer region that can more significantly affect the structural response of crystals with poor crystallinity and stacking disorder. There is a good agreement of pressure response between experimental data and calculations using GGA functional. In addition, conducted analysis on bond variation revealed that contraction of thickness and distortion of Na layer under pressure which caused partial charge redistribution. Suggested elastic properties and charge data will be used to develop reliable force-field database for further molecular dynamics simulation and diagnose macroscopic impact from alkali-silicate reaction damaged structure.

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